abietatriene
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IUPAC name :1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
InChI :InChI=1/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3
InChIKey :QUUCYKKMFLJLFS-UHFFFAOYAK
SMILES :CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C)C
cas number :19407-28-4
molar refractivity :87.65 ± 0.3 cm3
parachor :702.9 ± 4.0 cm3
index of refraction :1.513 ± 0.02
surface tension :33.8 ± 3.0 dyne/cm
density :0.927 ± 0.06 g/cm3
polarizability :34.74 ± 0.5 10-24cm3
XlogP : 6.70
XlogP3-AA : 7.10
molecular weight : 270.4522000 (IUPAC)
formula :C20 H30
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Nanjing :1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
orders in chinese.

organoleptics :

properties :
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
boiling point : 345.00 to 346.00 °C. @ 760.00 mm Hg
vapor pressure :0.00006 mm/Hg @ 25.00 °C.
flash point : 320.00  °F.  TCC  ( 160.00 °C. )
logP (o/w) : 8.30

safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 

safety in use :
Category :natural substances and extractives
 
recommendation for abietatriene fragrance usage levels up to :
 not for fragrance use.
recommendation for abietatriene flavor usage levels up to :
 not for flavor use.

safety references :
EPI System :view
 
 
 
 
1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
chemidplus :019407284
EPA Substance Registry Services :19407-28-4

references :
 
1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
NIST Chemistry WebBook :19407284
pubchem :663715

other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
(4aS-trans)-1,2,3,4,4a,9,10,10a-octahydro-1,1,4a-trimethyl-7-(1-methyl ethyl) phenanthrene
(4aS-E)-1,2,3,4,4a,9,10,10a-octahydro-1,1,4a-trimethyl-7-(1-methylethyl)phenanthrene
13-isopropyl podocarpa-8,11,13-triene
7-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene

soluble in :
 alcohol
 water, 0.004297 mg/L @ 25C

insoluble in :
 water

natural occurrence in :    note
data pagecedarleaf oil canada @ trace-1.00% S
data pageherniaria incana lam. oil greece @ 0.20% S
data pagerosemary oil CO2 extract @ trace% S
data pagesavin oil @ 0.23% S

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